In silico study of traditional Chinese medicinal compounds targeting alzheimer's disease amyloid beta-peptide (1–42)

• Published in: Chemical physics impact 2023-12, Vol.7, p.100383, Article 100383
• Main Authors: Kumar, V. Naveen, Tamilanban, T., Sultana, T. Safiya, Manasa, K., Ragulkumar, E., Kumar, J. Vinoth, Alam, Mir Waqas, Arul, K.
• Format: Article
• Language: English
• Subjects: Autodock 4.2.6; iScreen; Molinspiration; TCM
• ISSN: 2667-0224; 2667-0224
• DOI: 10.1016/j.chphi.2023.100383

The objective of this study is to recognize the potential traditional Chinese medicinal compound by virtual screening and docking analysis for the amyloid-beta disaggregation mechanism on Alzheimer's disease management. The selected target PDB ID: 1IYT was retrieved from protein data bank database. By uploading an optimized target structure in iScreen virtual screening tool, traditional Chinese medicinal compounds were shortlisted based on scoring functions. The resulted three common compounds were subjected to druglikeness, ADMET prediction and Autodock Vina analysis using Molinspiration, pkCSM and PyRx tool respectively. By considering all the results obtained in filter analysis, the ligand sanggenol A was shortlisted. The energy minimized ligand sanggenol A structure was docked against the optimized amyloid-beta peptide solution structure using Autodock 4.2.6 software. The binding energies for ten conformations of docked sanggenol A - beta amyloid complex is reported. Among ten conformations, three topmost conformations having better binding energies are interpreted with hydrophobic, hydrophilic, pi-pi and pi-cation interactions. Based on these scientific evidences, in silico study approach concludes that sanggenol A as a promising lead candidate which can be carried out for the further preclinical and clinical studies to prove for the management of Alzheimer's disease.